We present a method for analyzing the mechanical properties of solids, based on normal modes and their coupling to lattice strains. This method was used to study elastic compression and thermal expansion of zeolites, with parameters calculated from density functional theory. We find in general that the bulk modulus can be divided into two contributions: a positive term arising from compression ...

Topological characterization of 3D molecular structures is an emerging study area in theoretical and computational chemistry. These structural descriptors are used a variety domains, including chemical graph theory, drug delivery, nanomaterial characterization. Quantitative can be to characterize the physical properties given compound. indices graphs numerical quantities that allow us collect i...